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First name, Middle name, Last name, Scientific degree, Scientific rank, Current position. Full and brief name of the organization, The organization address.Furer V.L. – doctor of chemical sciences, professor E-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it Kazan State University of Architecture and Engineering The organization address: 420043, Russia, Kazan, Zelenaya st., 1
Title of the articleStructure of phosphoruscontaining dendron with azide functional group
Abstract.The structure of the first generation phosphoruscontaining dendron G1 build from thiophosphoryl core with terminal P–Cl groups and azide functional group have been studied. The experimental X-ray data of G1 were used in molecular modeling studies. The structural optimization and normal mode analysis were performed for G1 on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that the repeated branching units of G1 contain planar –O–C6H4–CH=N–N(CH3)–P< fragments. DFT results for the structure of are in good agreement with recent X-ray diffraction measurements. Natural bond orbital (NBO) analysis has been applied to comparative study of charge delocalization. Our study reveals why azide group linked to phosphorus has a different reactivity when compared to organic azides.
Keywords.phosphoruscontaining dendron, azides, density functional theory
For citations:Furer V.L. Structure of phosphoruscontaining dendron with azide functional group // Izvestiya KGASU. 2015. №1(31) P.148-152.


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